Information card for entry 4344672

Structure parameters

• Formula: C32 H37 I N3 Na O11 U
• Calculated formula: C32 H37 I N3 Na O11 U
• SMILES: c1c2O[U]34([N](=Cc2ccc1)c1c([N]3=Cc2ccccc2O4)cc2[O]3CC[O]4CC[O]5CC[O]6CC[O]7CC[O]([Na]34567)c2c1)(=O)(=O)[OH2].CC#N.[I-]
• Title of publication: Ion Pair Binding in the Solid-State with Ditopic Crown Ether Uranyl Salophen Receptors.
• Authors of publication: Mäkelä, Toni; Minkkinen, Miia-Elina; Rissanen, Kari
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 1339 - 1346
• a: 8.2027 ± 0.0002 Å
• b: 18.5028 ± 0.0005 Å
• c: 22.9036 ± 0.0005 Å
• α: 90°
• β: 93.01 ± 0.001°
• γ: 90°
• Cell volume: 3471.35 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No